(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid

C15H16N4O5 — CID 119360472

IUPAC(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)17-14(20)10-3-4-11(12(7-10)19(23)24)18-6-5-16-8-18/h3-9,13H,1-2H3,(H,17,20)(H,21,22)/t13-/m0/s1
InChIKeyJMZOAIKXAHKXAF-ZDUSSCGKSA-N
MW332.32 g/mol
LogP1.62
Rot. Bonds6

About (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119360472) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID119360472
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)17-14(20)10-3-4-11(12(7-10)19(23)24)18-6-5-16-8-18/h3-9,13H,1-2H3,(H,17,20)(H,21,22)/t13-/m0/s1
InChIKeyJMZOAIKXAHKXAF-ZDUSSCGKSA-N
XLogP1.62
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
4-imidazol-1-yl-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-nitrobenzamide
CID 55785915
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 119360472) is (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is JMZOAIKXAHKXAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)17-14(20)10-3-4-11(12(7-10)19(23)24)18-6-5-16-8-18/h3-9,13H,1-2H3,(H,17,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).